4-{[3-(2-aminoethyl)phenyl]methyl}-1-(4-methoxyphenyl)-3-methylpiperazin-2-one

• ChemBase编号: 476455
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C1(=O)N(CCN(C1C)Cc1cc(ccc1)CCN)c1ccc(cc1)OC
• Canonical SMILES: NCCc1cccc(c1)CN1CCN(C(=O)C1C)c1ccc(cc1)OC
• InChI: InChI=1S/C21H27N3O2/c1-16-21(25)24(19-6-8-20(26-2)9-7-19)13-12-23(16)15-18-5-3-4-17(14-18)10-11-22/h3-9,14,16H,10-13,15,22H2,1-2H3
• InChIKey: RPOMMJBZLHPNIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(2-aminoethyl)phenyl]methyl}-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• IUPAC传统名: 4-{[3-(2-aminoethyl)phenyl]methyl}-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• 别名: 4-[3-(2-aminoethyl)benzyl]-1-(4-methoxyphenyl)-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.567003
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6320844
• LogD (pH = 7.4): 0.00343717
• Log P: 2.3449914
• 摩尔折射率: 104.295 cm^3
• 极化性: 40.620804 Å^3
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.63
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 6